(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C25H19I2NO4 — CID 19662036

IUPAC(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OCc1ccccc1I
InChIInChI=1S/C25H19I2NO4/c1-15-7-9-17(10-8-15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3/b21-12-
InChIKeyPWLCSRAIYBBMHJ-MTJSOVHGSA-N
MW651.24 g/mol
LogP6.14
Rot. Bonds6

About (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19662036) has the molecular formula C25H19I2NO4 and a molecular weight of 651.24 g/mol. Its IUPAC name is (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID19662036
Molecular FormulaC25H19I2NO4
Molecular Weight651.24 g/mol
Exact Mass650.94
IUPAC Name(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OCc1ccccc1I
InChIInChI=1S/C25H19I2NO4/c1-15-7-9-17(10-8-15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3/b21-12-
InChIKeyPWLCSRAIYBBMHJ-MTJSOVHGSA-N
XLogP6.14
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.24
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663801
(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663654
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671310
(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662960
(4Z)-2-(4-bromophenyl)-4-[[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662959
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669262
(4Z)-2-(4-bromophenyl)-4-[[3-ethoxy-5-iodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662788
(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671687
(4Z)-4-[[3,5-diiodo-4-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665986
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668394
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19662036) is (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OCc1ccccc1I.
What is the InChIKey of (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is PWLCSRAIYBBMHJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19I2NO4/c1-15-7-9-17(10-8-15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3/b21-12-.
What are the key properties of (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 651.24 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).